8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C17H21BF2N2 — CID 171393613

IUPAC8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC=CCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C17H21BF2N2/c1-6-7-8-15-16-11(2)9-13(4)21(16)18(19,20)22-14(5)10-12(3)17(15)22/h6,9-10H,1,7-8H2,2-5H3
InChIKeyBTGZRCZRUGWFBD-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.45
Rot. Bonds3

About 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 171393613) has the molecular formula C17H21BF2N2 and a molecular weight of 302.18 g/mol. Its IUPAC name is 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID171393613
Molecular FormulaC17H21BF2N2
Molecular Weight302.18 g/mol
Exact Mass302.18
IUPAC Name8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESC=CCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C17H21BF2N2/c1-6-7-8-15-16-11(2)9-13(4)21(16)18(19,20)22-14(5)10-12(3)17(15)22/h6,9-10H,1,7-8H2,2-5H3
InChIKeyBTGZRCZRUGWFBD-UHFFFAOYSA-N
XLogP4.45
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[[(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane)
CID 14766994
Bodipy 505/515
CID 16679984
[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
Pyrromethene 546
CID 14766991
16-Azabicyclo10.3.1hexadeca-1(16),12,14-triene, 3-methyl-
CID 5319970
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 46700809
2,2-Difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 46884131
4-[(1E,3E)-4-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 168273101
4-[(E)-2-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]-N,N-dimethylaniline
CID 168279903
4-[(E)-2-(2,2-difluoro-4,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethenyl]-N,N-dimethylaniline
CID 168282532
5,5-Difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 71723181
[4-(2,2-Difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]-trimethylazanium
CID 89707159

Frequently Asked Questions

What is the IUPAC name of 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 171393613) is 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is C=CCCC1=C2C(C)=CC(C)=[N+]2[B-](F)(F)n2c(C)cc(C)c21.
What is the InChIKey of 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is BTGZRCZRUGWFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BF2N2/c1-6-7-8-15-16-11(2)9-13(4)21(16)18(19,20)22-14(5)10-12(3)17(15)22/h6,9-10H,1,7-8H2,2-5H3.
What are the key properties of 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 302.18 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-3-enyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 171393613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).